2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 347905
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13-19(26-14(2)21-13)10-20(24)23-11-17(18(12-23)22(3)4)15-6-8-16(25-5)9-7-15/h6-9,17-18H,10-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: JJZDOLGXHDTBPS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1603235
• LogD (pH = 7.4): 0.592265
• Log P: 1.7193733
• 摩尔折射率: 104.5662 cm^3
• 极化性: 40.47014 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5